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[ CAS No. 116-53-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 116-53-0
Chemical Structure| 116-53-0
Structure of 116-53-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 116-53-0 ]

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Product Details of [ 116-53-0 ]

CAS No. :116-53-0 MDL No. :MFCD00002669
Formula : C5H10O2 Boiling Point : -
Linear Structure Formula :C2H5CH(CH3)COOH InChI Key :WLAMNBDJUVNPJU-UHFFFAOYSA-N
M.W : 102.13 Pubchem ID :8314
Synonyms :

Calculated chemistry of [ 116-53-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 27.92
TPSA : 37.3 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.31
Log Po/w (XLOGP3) : 1.18
Log Po/w (WLOGP) : 1.12
Log Po/w (MLOGP) : 0.89
Log Po/w (SILICOS-IT) : 0.35
Consensus Log Po/w : 0.97

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.08
Solubility : 8.41 mg/ml ; 0.0823 mol/l
Class : Very soluble
Log S (Ali) : -1.56
Solubility : 2.82 mg/ml ; 0.0276 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.41
Solubility : 40.1 mg/ml ; 0.393 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.07

Safety of [ 116-53-0 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3265
Hazard Statements:H227-H302+H312-H314 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 116-53-0 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 116-53-0 ]

[ 116-53-0 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 116-53-0 ]
  • [ 873054-44-5 ]
  • [ 1134821-98-9 ]
YieldReaction ConditionsOperation in experiment
at -5 - 110℃; 70g of Compound 1 is dissolved in 4500 ml of hot (1 10 C) 2 Methyl Butyric acid, the solution is then cooled to -5 0C and aged overnight. A sample of Form I was analyzed using a plurality of analytical techniques. Figures 1, 2, 3, and 4 respectively depict an experimental <n="48"/>XRPD of Form C, a TGA trace of Form C, a DSC of Form I, and a DVS of Form I, each of which were obtained using the methods described above.
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